Plant-derived Bisphenol C is a drug candidate against Nipah henipavirus infection: an in-vitro and in-silico study of Pouzolzia zeylanica (L.) Benn.
摘要
Pouzolzia zeylanica (PZ) is a widely distributed medicinal herb throughout Bangladesh, especially in tribal regions. The present study focused on evaluating the bioactivity like antioxidant, cytotoxicity, anti-hemolytic activity through in-vitro assessment and predicted potential antiviral compounds against Nipah virus employing in-silico approaches from stem extract of P. zeylanica. The bioactivities of stem extract showed potent antioxidant and anti-hemolytic activity. Comparatively, its cytotoxicity, with an IC50 of 123.786 ± 1.328 µg/ml, suggests moderate toxicity, making it a potential source for therapeutics. Through GCMS analysis, 17 compounds were identified from the stem extract. On the other hand, the potent ligand targeting attachment glycoprotein, the key factor during the host–pathogen attachment and disease (encephalitis) progression, of the Nipah virus (NiV-G) was predicted through in-silico approaches employing ADMET analysis, molecular docking, quantum mechanics (QM) and molecular dynamic simulation (MDS). With a docking score of − 7.4kCal/mol in molecular docking analysis between phytochemicals and NiV-G, Bisphenol-C (CID6620) has been identified as a potent ligand among the phytochemicals present in PZ stem extract. The QM analysis suggests kinetic stability with better chemical reactivity and the docked complex was found stable in MDS for 100 ns. Based on all those evaluations, the compound could be considered a potent ligand for NiV-G and indicates a promising antiviral drug candidate.